bis((3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine);hydrochloride

C28H33Cl3N6O4S2 — CID 172708331

IUPACbis((3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine);hydrochloride
SMILESCN[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.CN[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.Cl
InChIInChI=1S/2C14H16ClN3O2S.ClH/c2*1-16-11-5-6-18(9-11)21(19,20)13-4-2-3-10-7-17-8-12(15)14(10)13;/h2*2-4,7-8,11,16H,5-6,9H2,1H3;1H/t2*11-;/m00./s1
InChIKeyDXAZIYFYSYMQQP-ISAZSYCMSA-N
MW688.10 g/mol
LogP4.16
Rot. Bonds6

About bis((3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine);hydrochloride

bis((3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine);hydrochloride (PubChem CID 172708331) has the molecular formula C28H33Cl3N6O4S2 and a molecular weight of 688.10 g/mol. Its IUPAC name is bis((3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine);hydrochloride.

Molecular Properties

Compound Namebis((3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine);hydrochloride
PubChem CID172708331
Molecular FormulaC28H33Cl3N6O4S2
Molecular Weight688.10 g/mol
Exact Mass686.11
IUPAC Namebis((3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine);hydrochloride
SMILESCN[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.CN[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.Cl
InChIInChI=1S/2C14H16ClN3O2S.ClH/c2*1-16-11-5-6-18(9-11)21(19,20)13-4-2-3-10-7-17-8-12(15)14(10)13;/h2*2-4,7-8,11,16H,5-6,9H2,1H3;1H/t2*11-;/m00./s1
InChIKeyDXAZIYFYSYMQQP-ISAZSYCMSA-N
XLogP4.16
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.10
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine;dihydrochloride
CID 67524094
(3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-(oxolan-3-yl)pyrrolidin-3-amine
CID 67243683
tert-butyl N-[2-[[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
CID 67243828
tert-butyl N-[2-[[1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
CID 67243830
tert-butyl N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-N-methylcarbamate
CID 67245481
1-(4-bromoisoquinolin-5-yl)sulfonyl-N-(oxan-4-yl)pyrrolidin-3-amine
CID 67244636
1-(4-chloro-2-fluorophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119963060
tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 67245848
N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide
CID 71030947
tert-butyl N-[(3S)-1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 67242852
N-methyl-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120706957
N-methyl-1-naphthalen-1-ylsulfonylpiperidin-3-amine;hydrochloride
CID 120714484

Frequently Asked Questions

What is the IUPAC name of bis((3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine);hydrochloride?
The IUPAC name of bis((3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine);hydrochloride (CID 172708331) is bis((3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine);hydrochloride.
What is the SMILES notation for bis((3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine);hydrochloride?
The canonical SMILES for bis((3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine);hydrochloride is CN[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.CN[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.Cl.
What is the InChIKey of bis((3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine);hydrochloride?
The InChIKey is DXAZIYFYSYMQQP-ISAZSYCMSA-N. The full InChI is InChI=1S/2C14H16ClN3O2S.ClH/c2*1-16-11-5-6-18(9-11)21(19,20)13-4-2-3-10-7-17-8-12(15)14(10)13;/h2*2-4,7-8,11,16H,5-6,9H2,1H3;1H/t2*11-;/m00./s1.
What are the key properties of bis((3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine);hydrochloride?
bis((3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine);hydrochloride has a molecular weight of 688.10 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine);hydrochloride is sourced from PubChem (CID 172708331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).